2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium

C20H35N2O2+ — CID 10472091

IUPAC2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium
SMILESCCCCC[N+](C)(C)CCOC(=O)c1ccc(NCCCC)cc1
InChIInChI=1S/C20H34N2O2/c1-5-7-9-15-22(3,4)16-17-24-20(23)18-10-12-19(13-11-18)21-14-8-6-2/h10-13H,5-9,14-17H2,1-4H3/p+1
InChIKeyGNPHTKHGJHWNFV-UHFFFAOYSA-O
MW335.51 g/mol
LogP4.32
Rot. Bonds12

About 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium

2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium (PubChem CID 10472091) has the molecular formula C20H35N2O2+ and a molecular weight of 335.51 g/mol. Its IUPAC name is 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium.

Molecular Properties

Compound Name2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium
PubChem CID10472091
Molecular FormulaC20H35N2O2+
Molecular Weight335.51 g/mol
Exact Mass335.27
IUPAC Name2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium
SMILESCCCCC[N+](C)(C)CCOC(=O)c1ccc(NCCCC)cc1
InChIInChI=1S/C20H34N2O2/c1-5-7-9-15-22(3,4)16-17-24-20(23)18-10-12-19(13-11-18)21-14-8-6-2/h10-13H,5-9,14-17H2,1-4H3/p+1
InChIKeyGNPHTKHGJHWNFV-UHFFFAOYSA-O
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
bis[6-[4-[(4-hexoxycarbonylphenyl)diazenyl]phenoxy]hexyl]-dimethylazanium
CID 101028822
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
propan-2-yl 4-(butylamino)benzoate
CID 43228867
2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
CID 163438936
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
butyl 4-(butylcarbamoyl)benzoate
CID 71328248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium?
The IUPAC name of 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium (CID 10472091) is 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium.
What is the SMILES notation for 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium?
The canonical SMILES for 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium is CCCCC[N+](C)(C)CCOC(=O)c1ccc(NCCCC)cc1.
What is the InChIKey of 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium?
The InChIKey is GNPHTKHGJHWNFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H34N2O2/c1-5-7-9-15-22(3,4)16-17-24-20(23)18-10-12-19(13-11-18)21-14-8-6-2/h10-13H,5-9,14-17H2,1-4H3/p+1.
What are the key properties of 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium?
2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium has a molecular weight of 335.51 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(butylamino)benzoyl]oxyethyl-dimethyl-pentylazanium is sourced from PubChem (CID 10472091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).